1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C27H27N3OS — CID 135584539

IUPAC1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCCCOc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H27N3OS/c1-2-18-31-23-15-13-21(14-16-23)26-24-25(20-9-5-3-6-10-20)29-30(22-11-7-4-8-12-22)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3
InChIKeyOFOAFMXMHMVAAB-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.58
Rot. Bonds6

About 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 135584539) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID135584539
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCCCOc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H27N3OS/c1-2-18-31-23-15-13-21(14-16-23)26-24-25(20-9-5-3-6-10-20)29-30(22-11-7-4-8-12-22)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3
InChIKeyOFOAFMXMHMVAAB-UHFFFAOYSA-N
XLogP6.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 135584539) is 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is CCCOc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is OFOAFMXMHMVAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-2-18-31-23-15-13-21(14-16-23)26-24-25(20-9-5-3-6-10-20)29-30(22-11-7-4-8-12-22)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3.
What are the key properties of 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 441.60 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 135584539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).